3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione

C18H17NOS2 — CID 19807509

IUPAC3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione
SMILESC=CCc1cc(Cn2c(=S)sc3ccccc32)cc(C)c1O
InChIInChI=1S/C18H17NOS2/c1-3-6-14-10-13(9-12(2)17(14)20)11-19-15-7-4-5-8-16(15)22-18(19)21/h3-5,7-10,20H,1,6,11H2,2H3
InChIKeyJEOYYAVCSOUQIM-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.22
Rot. Bonds4

About 3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione

3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione (PubChem CID 19807509) has the molecular formula C18H17NOS2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione
PubChem CID19807509
Molecular FormulaC18H17NOS2
Molecular Weight327.47 g/mol
Exact Mass327.08
IUPAC Name3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione
SMILESC=CCc1cc(Cn2c(=S)sc3ccccc32)cc(C)c1O
InChIInChI=1S/C18H17NOS2/c1-3-6-14-10-13(9-12(2)17(14)20)11-19-15-7-4-5-8-16(15)22-18(19)21/h3-5,7-10,20H,1,6,11H2,2H3
InChIKeyJEOYYAVCSOUQIM-UHFFFAOYSA-N
XLogP5.22
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione (CID 19807509) is 3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione is C=CCc1cc(Cn2c(=S)sc3ccccc32)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione?
The InChIKey is JEOYYAVCSOUQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS2/c1-3-6-14-10-13(9-12(2)17(14)20)11-19-15-7-4-5-8-16(15)22-18(19)21/h3-5,7-10,20H,1,6,11H2,2H3.
What are the key properties of 3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione?
3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione has a molecular weight of 327.47 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione is sourced from PubChem (CID 19807509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).